2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide

C14H20BrNO2 — CID 103918853

IUPAC2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCCCO)c1
InChIInChI=1S/C14H20BrNO2/c1-11-6-7-13(15)12(10-11)14(18)16-8-4-2-3-5-9-17/h6-7,10,17H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyFOXQWOAGGLMYDU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.04
Rot. Bonds7

About 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide

2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide (PubChem CID 103918853) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
PubChem CID103918853
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCCCO)c1
InChIInChI=1S/C14H20BrNO2/c1-11-6-7-13(15)12(10-11)14(18)16-8-4-2-3-5-9-17/h6-7,10,17H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyFOXQWOAGGLMYDU-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
CID 107846583
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 81002289
2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
2-bromo-N-[2-(methanesulfonamido)ethyl]-5-methylbenzamide
CID 80980104
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
2-bromo-4-chloro-N-(5-hydroxypentyl)benzamide
CID 107342949

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide (CID 103918853) is 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCCCCCO)c1.
What is the InChIKey of 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide?
The InChIKey is FOXQWOAGGLMYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-6-7-13(15)12(10-11)14(18)16-8-4-2-3-5-9-17/h6-7,10,17H,2-5,8-9H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide?
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide has a molecular weight of 314.22 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide is sourced from PubChem (CID 103918853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).